12 votes

Extracting molecular structure from CIF file using VESTA or Mercury

VESTA I'm an avid user of VESTA and haven't quite used Mercury. So I'll the steps to do it in VESTA (it's quite easy though) Step 1: Open your file in VESTA Step 2: Choose the selection tool in the ...
Anoop A Nair's user avatar
  • 4,476
10 votes

Problems with finding the unit cell from a CIF file and extracting XYZ coordinates using a software

If you haven't figured it out yet here is what I would've done using mercury to get the xyz file of the dimer. There is some disorder in the crystal structure which I think means that there are ...
Unskilled's user avatar
  • 361

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